1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol

C21H24ClNO4 — CID 112803222

About 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol

1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 112803222) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol
• PubChem CID: 112803222
• Molecular Formula: C21H24ClNO4
• Molecular Weight: 389.88 g/mol
• Exact Mass: 389.14
• IUPAC Name: 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol
• SMILES: OC(COc1ccccc1Cl)CN1CCCC1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24ClNO4/c22-17-4-1-2-6-19(17)27-14-16(24)13-23-9-3-5-18(23)15-7-8-20-21(12-15)26-11-10-25-20/h1-2,4,6-8,12,16,18,24H,3,5,9-11,13-14H2
• InChIKey: YWCBONMCYDBJFX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.88
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol?

The IUPAC name of 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol (CID 112803222) is 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol.

What is the SMILES notation for 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol?

The canonical SMILES for 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol is OC(COc1ccccc1Cl)CN1CCCC1c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol?

The InChIKey is YWCBONMCYDBJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c22-17-4-1-2-6-19(17)27-14-16(24)13-23-9-3-5-18(23)15-7-8-20-21(12-15)26-11-10-25-20/h1-2,4,6-8,12,16,18,24H,3,5,9-11,13-14H2.

What are the key properties of 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol?

1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 389.88 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 112803222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).